(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine

C28H33ClN2O6S — CID 6445680

IUPAC(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
SMILESClc1ccc2c(c1)C(N1CCN(CCC3OCCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29ClN2O2S.C4H4O4/c25-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)30-23)27-12-10-26(11-13-27)9-8-24-28-14-3-15-29-24;5-3(6)1-2-4(7)8/h1-2,4-7,17,21,24H,3,8-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOFCRMXIVZGRDEO-WLHGVMLRSA-N
MW561.10 g/mol
LogP4.57
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine

(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine (PubChem CID 6445680) has the molecular formula C28H33ClN2O6S and a molecular weight of 561.10 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
PubChem CID6445680
Molecular FormulaC28H33ClN2O6S
Molecular Weight561.10 g/mol
Exact Mass560.17
IUPAC Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
SMILESClc1ccc2c(c1)C(N1CCN(CCC3OCCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29ClN2O2S.C4H4O4/c25-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)30-23)27-12-10-26(11-13-27)9-8-24-28-14-3-15-29-24;5-3(6)1-2-4(7)8/h1-2,4-7,17,21,24H,3,8-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOFCRMXIVZGRDEO-WLHGVMLRSA-N
XLogP4.57
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.10
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine (CID 6445680) is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine is Clc1ccc2c(c1)C(N1CCN(CCC3OCCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The InChIKey is OFCRMXIVZGRDEO-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H29ClN2O2S.C4H4O4/c25-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)30-23)27-12-10-26(11-13-27)9-8-24-28-14-3-15-29-24;5-3(6)1-2-4(7)8/h1-2,4-7,17,21,24H,3,8-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine has a molecular weight of 561.10 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine is sourced from PubChem (CID 6445680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).